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Add lambda state to dhdl.xvg with AWH fep
[alexxy/gromacs.git]
/
src
/
gromacs
/
mdlib
/
energyoutput.cpp
2021-10-21
Berk Hess
Add lambda state to dhdl.xvg with AWH fep
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2021-10-18
Andrey Alekseenko
Merge release-2021 into master
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2021-09-14
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
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2021-08-19
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
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2021-06-29
Paul Bauer
Merge branch release-2021 into master
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2021-06-07
Dmitry Morozov
Added EnergyOutputRequestChecker notification for MDModules
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2021-05-26
ejjordan
Remove foreign energy groups from gmx_enerdata_t
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2021-05-24
Mark Abraham
Remove GMX_CONSTRVIR
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2021-05-11
Mark Abraham
Apply clang-format-11
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2021-05-07
Paul Bauer
Merge branch release-2021 into merge-2021-into-master
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2021-05-05
Berk Hess
Convert t_oriresdata to C++
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2021-05-05
Paul Bauer
Apply misc clang-tidy-11 fixes
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2021-04-27
Joe Jordan
Constructor for t_mde_delta_h_coll
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2021-04-19
Artem Zhmurov
Make XDR type into enum class
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2021-04-17
Mark Abraham
Rename files to follow style
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2021-04-12
Mark Abraham
Improve docs and naming for MdModulesNotifiers
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2021-03-25
Joe Jordan
Use more vectors for EnergyOutput private members
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2021-03-19
Joe Jordan
Make non bonded energy terms enum class
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2021-03-09
Joe Jordan
Use constexpr for physical constants and move them...
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2021-03-05
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
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2021-03-01
Joe Jordan
Use const ref for mtop and inputrec in EnergyOutput...
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2021-02-22
Paul Bauer
Refactor md_enums
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2021-02-12
Mark Abraham
Merge branch release-2021 into master
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2021-02-09
Pascal Merz
Make temperature and pressure coupling enums enum classes
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2021-01-29
Mark Abraham
Merge branch release-2021
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2021-01-27
Pascal Merz
Remove constant acceleration groups
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2021-01-07
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
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2021-01-07
Pascal Merz
Add trivial const qualifiers for inputrec
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2020-12-18
Mark Abraham
Merge branch release-2021
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2020-12-16
M. Eric Irrgang
Apply re-formatting to C++ in src/ tree.
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2020-11-24
Paul Bauer
Merge branch 'origin/release-2021' into merge-2021...
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2020-11-24
Paul Bauer
Merge branch 'origin/release-2020' into merge-2020...
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2020-11-09
Berk Hess
Move implementation to cpp file
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2020-10-20
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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2020-10-13
Joe Jordan
Fix segfault in pull reading
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2020-10-07
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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2020-09-08
Paul Bauer
Move densityfitting to its own directory
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2020-09-07
Pascal Merz
Make EnergyOutput::addDataAtEnergyStep independent...
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2020-08-31
Paul Bauer
Merge branch 'release-2020' into master
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2020-07-31
Berk Hess
Move foreign potential energy accumulation
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2020-06-24
Berk Hess
Add class ListedForces
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2020-05-06
Paul Bauer
Merge branch 'origin/release-2020' into master
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2020-04-07
Pascal Merz
Make global topology constant in energyOutput.printAnne...
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2020-03-04
Paul Bauer
Merge branch release-2020 into master
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2020-02-28
Paul Bauer
Merge branch release-2019 into release-2020
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2020-02-18
Christian Blau
Split MdModuleNotifications into topics
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2020-01-28
Paul Bauer
Merge branch origin/release-2020 into master
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2020-01-09
Mark Abraham
Split lines with many copyright years
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2020-01-08
Roland Schulz
Merge release-2019 into release-2020
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2020-01-07
Paul Bauer
Merge branch origin/release-2020 into master
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2020-01-07
Paul Bauer
Merge commit d30f2cb6 from release-2020 into master
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2019-12-27
Paul Bauer
Merge origin/release-2019 into release-2020
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2019-12-19
Berk Hess
Fix mdrun appending invalidating energy files
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2019-11-29
Mark Abraham
Merge branch release-2019 into release-2020
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2019-11-20
Paul Bauer
Merge 'origin/release-2019' into release-2020
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2019-11-07
Paul Bauer
Apply clang-format to source tree
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2019-10-29
Paul Bauer
Merge branch 'release-2019' into master
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2019-09-25
Szilárd Páll
Merge remote-tracking branch 'origin/release-2019'
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2019-09-24
Paul Bauer
Merge branch release-2019 into master
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2019-09-10
Pascal Merz
Add trivial const qualifiers to shellfc and EnergyOutput
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2019-09-06
Christian Blau
Adding energy output field for density fitting
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2019-08-22
Mark Abraham
Merge branch release-2019
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2019-08-05
Pascal Merz
Add trivial const qualifier to energy output
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2019-08-01
Paul Bauer
Merge release-2019 into master
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2019-05-24
Artem Zhmurov
Clarify which of the main energy terms are printed.
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2019-05-24
Artem Zhmurov
Clarify the EnergyOutput III
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2019-05-24
Artem Zhmurov
Clarify the EnergyOutput II
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2019-05-13
Artem Zhmurov
Clarify the EnergyOutput I
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2019-05-03
Paul Bauer
Replace t_grps with std::vector
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2019-05-03
Berk Hess
Convert manage_threading_t and gmx_enerdata_t to C++
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2019-05-02
Artem Zhmurov
Use test with parameters for EnergyOutput
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2019-04-25
Artem Zhmurov
Improvements for energy output test.
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2019-04-18
Mark Abraham
Move pull work struct out of inputrec
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2019-04-02
Paul Bauer
Refactor gmx_group_t to SimulationAtomGroups
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2019-03-07
Mark Abraham
Eliminate mdlib/mdrun.h
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2019-03-06
Mark Abraham
Revert "Eliminate mdlib/mdrun.h"
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2019-03-06
Mark Abraham
Eliminate mdlib/mdrun.h
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2019-03-02
Mark Abraham
Merge branch release-2019
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2019-02-20
Paul Bauer
Merge branch 'release-2019' into master
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2019-02-13
Mark Abraham
Make EnergyOutput wrapper class
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biod.pnpi.spb.ru / alexxy / gromacs.git / history